ergo
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Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V. More...
Go to the source code of this file.
Classes | |
struct | DistributionSpecStructWithIndexes2 |
struct | group_struct |
struct | maxMomentVectorNormStruct |
struct | SetOfDistrsForVInfo |
struct | SetOfDistrsForV |
Functions | |
void | organize_distrs_for_V (const IntegralInfo &integralInfo, SetOfDistrsForV &setOfDistrsForV, const std::vector< DistributionSpecStructWithIndexes2 > &inputList, ergo_real threshold, ergo_real maxCharge) |
template<typename DistributionSpecStructType > | |
int | compare_distrs (const void *p1, const void *p2) |
template<typename DistributionSpecStructType > | |
bool | compare_distrs_bool (const DistributionSpecStructType &p1, const DistributionSpecStructType &p2) |
template<typename DistributionSpecStructType > | |
int | sort_distr_list (DistributionSpecStructType *list, int n) |
Code for 1-electron integrals, preparatory work for computation of electron-nuclear potential energy matrix V.
int compare_distrs | ( | const void * | p1, |
const void * | p2 | ||
) |
bool compare_distrs_bool | ( | const DistributionSpecStructType & | p1, |
const DistributionSpecStructType & | p2 | ||
) |
void organize_distrs_for_V | ( | const IntegralInfo & | integralInfo, |
SetOfDistrsForV & | setOfDistrsForV, | ||
const std::vector< DistributionSpecStructWithIndexes2 > & | inputList, | ||
ergo_real | threshold, | ||
ergo_real | maxCharge | ||
) |
References A, SetOfDistrsForVInfo::boundingCubeCenterCoords, SetOfDistrsForVInfo::boundingCubeWidth, compute_multipole_moments(), multipole_struct_small::degree, SetOfDistrsForV::distrList, SetOfDistrsForV::groupList, SetOfDistrsForV::info, MAX_MULTIPOLE_DEGREE_BASIC, SetOfDistrsForVInfo::maxExtentForAll, SetOfDistrsForVInfo::maxMomentVectorNormForAll, maxMomentVectorNormStruct::maxMomentVectorNormList, SetOfDistrsForV::maxMomentVectorNormList, multipole_struct_small::momentList, SetOfDistrsForV::multipoleList, multipole_struct_small::noOfMoments, sort_distr_list(), template_blas_fabs(), template_blas_log(), and template_blas_sqrt().
Referenced by compute_V_hierarchical().
int sort_distr_list | ( | DistributionSpecStructType * | list, |
int | n | ||
) |
Referenced by compute_V_and_gradient_linear(), and organize_distrs_for_V().